Cilengitide (TFA)

CAT: 0804-HY-16143-06Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-16143-06Size:100 mg

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Description

Cilengitide is a potent and selective integrin inhibitor for αvβ3 and αvβ5 receptor, with IC50 values of 4 nM and 79 nM, respectively.

CAS Number

199807-35-7

Product Name Alternative

EMD 121974 (TFA)

UNSPSC

12352005

Hazard Statement

H302, H315, H319, H335

Target

Autophagy; Integrin

Type

Reference compound

Related Pathways

Autophagy; Cytoskeleton

Applications

Cancer-programmed cell death

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/Cilengitide_trifluoroacetate.html

Concentration

10mM

Purity

99.92

Solubility

DMF : 100 mg/mL (ultrasonic) |DMSO : 100 mg/mL (ultrasonic) |H2O : 50 mg/mL (ultrasonic)

Smiles

O=C(NCC(N[C@H](C(N[C@H](CC1=CC=CC=C1)C(N([C@H]2C(C)C)C)=O)=O)CC(O)=O)=O)[C@H](CCCNC(N)=N)NC2=O.FC(F)(C(O)=O)F

Molecular Formula

C29H41F3N8O9

Molecular Weight

702.68

Precautions

H302, H315, H319, H335

References & Citations

[1]Hariharan S, et al. Assessment of the biological and pharmacological effects of the alpha nu beta3 and alpha nu beta5 integrinreceptor antagonist, Cilengitide (EMD 121974), in patients with advanced solid tumors. Ann Oncol. 2007 Aug;18 (8) :1400-7.|[2]Kim YH, et al. Combination therapy of cilengitide with belotecan against experimental glioblastoma. Int J Cancer. 2013 Aug 1;133 (3) :749-56.|[3]Ten Hagen TL, et al. The αVβ3/αVβ5 integrin inhibitor cilengitide augments tumor response to melphalan isolated limb perfusion in a sarcoma model. Int J Cancer. 2012 Nov 13.

Shipping Conditions

Blue Ice

Storage Conditions

-20°C (Powder, sealed storage, away from moisture)

Scientific Category

Reference compound1

Clinical Information

Phase 3

Citation 01

Chemical Information

Cilengitide trifluoroacetate

CAS Number	199807-35-7
PubChem CID	129626550
IUPAC Name	2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid
Molecular Formula	C29H41F3N8O9
Molecular Weight	702.7
Topological Polar Surface Area	276
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Heavy Atom Count	49
Formal Charge	0
Complexity	1110

SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C27H40N8O7.C2HF3O2/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16;3-2(4,5)1(6)7/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30);(H,6,7)/t17-,18-,19+,22-;/m0./s1

InChIKey

WHJCSACXAPYNTG-LOPTWHKWSA-N

Chemical Structure

2D Structure

CAS: 199807-35-7

CID: 129626550

Formula: C29H41F3N8O9

MW: 702.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	702.7
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Exact Mass	702.29485940
Monoisotopic Mass	702.29485940
Topological Polar Surface Area	276 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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